(4R,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(3-methoxybenzoyl)amino]phenyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,3-oxazolidine-4-carboxamide

C31H27FN4O5 — CID 98434715

About (4R,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(3-methoxybenzoyl)amino]phenyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,3-oxazolidine-4-carboxamide

(4R,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(3-methoxybenzoyl)amino]phenyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,3-oxazolidine-4-carboxamide (PubChem CID 98434715) has the molecular formula C31H27FN4O5 and a molecular weight of 554.58 g/mol. Its IUPAC name is (4R,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(3-methoxybenzoyl)amino]phenyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(3-methoxybenzoyl)amino]phenyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,3-oxazolidine-4-carboxamide
• PubChem CID: 98434715
• Molecular Formula: C31H27FN4O5
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.20
• IUPAC Name: (4R,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(3-methoxybenzoyl)amino]phenyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,3-oxazolidine-4-carboxamide
• SMILES: COc1cccc(C(=O)Nc2ccc([C@H]3OC(=O)N(Cc4ccc(F)cc4)[C@H]3C(=O)NCc3cccnc3)cc2)c1
• InChI: InChI=1S/C31H27FN4O5/c1-40-26-6-2-5-23(16-26)29(37)35-25-13-9-22(10-14-25)28-27(30(38)34-18-21-4-3-15-33-17-21)36(31(39)41-28)19-20-7-11-24(32)12-8-20/h2-17,27-28H,18-19H2,1H3,(H,34,38)(H,35,37)/t27-,28-/m1/s1
• InChIKey: XANDUWLZNLTOPE-VSGBNLITSA-N
• XLogP: 4.86
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(3-methoxybenzoyl)amino]phenyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,3-oxazolidine-4-carboxamide?

The IUPAC name of (4R,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(3-methoxybenzoyl)amino]phenyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,3-oxazolidine-4-carboxamide (CID 98434715) is (4R,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(3-methoxybenzoyl)amino]phenyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,3-oxazolidine-4-carboxamide.

What is the SMILES notation for (4R,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(3-methoxybenzoyl)amino]phenyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,3-oxazolidine-4-carboxamide?

The canonical SMILES for (4R,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(3-methoxybenzoyl)amino]phenyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,3-oxazolidine-4-carboxamide is COc1cccc(C(=O)Nc2ccc([C@H]3OC(=O)N(Cc4ccc(F)cc4)[C@H]3C(=O)NCc3cccnc3)cc2)c1.

What is the InChIKey of (4R,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(3-methoxybenzoyl)amino]phenyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,3-oxazolidine-4-carboxamide?

The InChIKey is XANDUWLZNLTOPE-VSGBNLITSA-N. The full InChI is InChI=1S/C31H27FN4O5/c1-40-26-6-2-5-23(16-26)29(37)35-25-13-9-22(10-14-25)28-27(30(38)34-18-21-4-3-15-33-17-21)36(31(39)41-28)19-20-7-11-24(32)12-8-20/h2-17,27-28H,18-19H2,1H3,(H,34,38)(H,35,37)/t27-,28-/m1/s1.

What are the key properties of (4R,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(3-methoxybenzoyl)amino]phenyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,3-oxazolidine-4-carboxamide?

(4R,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(3-methoxybenzoyl)amino]phenyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,3-oxazolidine-4-carboxamide has a molecular weight of 554.58 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(3-methoxybenzoyl)amino]phenyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 98434715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).